MMsINC Database Search


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MMsINC code: MMs00702101

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCc1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H21Cl2NO2/c21-16-9-10-18(22)19(12-16)25-13-14-5-4-6-15(11-14)20(24)23-17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0512 kcal/mol

Physical Properties
Molecular Weight: 378.299 g/mol	logS: -6.28901	SlogP: 5.9013	Reactive groups: 0

Topological Properties
Globularity: 0.045659	Sterimol/B1: 2.39615	Sterimol/B2: 3.71977	Sterimol/B3: 5.64385
Sterimol/B4: 7.2595	Sterimol/L: 19.191

Surface and Volume Properties
Accessible surface: 648.169	Positive charged surface: 345.556	Negative charged surface: 302.613	Volume: 348.375
Hydrophobic surface: 609.236	Hydrophilic surface: 38.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.